3-fluoro-2,4-dipropyl-3H-1,2,4-triazole

C8H16FN3 — CID 69383138

IUPAC3-fluoro-2,4-dipropyl-3H-1,2,4-triazole
SMILESCCCN1C=NN(CCC)C1F
InChIInChI=1S/C8H16FN3/c1-3-5-11-7-10-12(6-4-2)8(11)9/h7-8H,3-6H2,1-2H3
InChIKeyPXARDROELLAGKP-UHFFFAOYSA-N
MW173.23 g/mol
LogP1.62
Rot. Bonds4

About 3-fluoro-2,4-dipropyl-3H-1,2,4-triazole

3-fluoro-2,4-dipropyl-3H-1,2,4-triazole (PubChem CID 69383138) has the molecular formula C8H16FN3 and a molecular weight of 173.23 g/mol. Its IUPAC name is 3-fluoro-2,4-dipropyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-fluoro-2,4-dipropyl-3H-1,2,4-triazole
PubChem CID69383138
Molecular FormulaC8H16FN3
Molecular Weight173.23 g/mol
Exact Mass173.13
IUPAC Name3-fluoro-2,4-dipropyl-3H-1,2,4-triazole
SMILESCCCN1C=NN(CCC)C1F
InChIInChI=1S/C8H16FN3/c1-3-5-11-7-10-12(6-4-2)8(11)9/h7-8H,3-6H2,1-2H3
InChIKeyPXARDROELLAGKP-UHFFFAOYSA-N
XLogP1.62
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,4-dipropyl-3H-1,2,4-triazole?
The IUPAC name of 3-fluoro-2,4-dipropyl-3H-1,2,4-triazole (CID 69383138) is 3-fluoro-2,4-dipropyl-3H-1,2,4-triazole.
What is the SMILES notation for 3-fluoro-2,4-dipropyl-3H-1,2,4-triazole?
The canonical SMILES for 3-fluoro-2,4-dipropyl-3H-1,2,4-triazole is CCCN1C=NN(CCC)C1F.
What is the InChIKey of 3-fluoro-2,4-dipropyl-3H-1,2,4-triazole?
The InChIKey is PXARDROELLAGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FN3/c1-3-5-11-7-10-12(6-4-2)8(11)9/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-fluoro-2,4-dipropyl-3H-1,2,4-triazole?
3-fluoro-2,4-dipropyl-3H-1,2,4-triazole has a molecular weight of 173.23 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,4-dipropyl-3H-1,2,4-triazole is sourced from PubChem (CID 69383138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).